2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-(trifluoromethyl)aniline

• ChemBase编号: 258160
• 分子式: C12H12F3N3
• 平均质量: 255.2389896
• 单一同位素质量: 255.09833206
• SMILES: n1(nc(cc1C)C)c1c(cc(C(F)(F)F)cc1)N
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C12H12F3N3/c1-7-5-8(2)18(17-7)11-4-3-9(6-10(11)16)12(13,14)15/h3-6H,16H2,1-2H3
• InChIKey: JYLBIADCRGRDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-(trifluoromethyl)aniline
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)aniline
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-(trifluoromethyl)aniline

登记号

• MDL号: MFCD08699434
• PubChem SID: 164314070
• PubChem CID: 12746690

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.435421
• LogD (pH = 7.4): 2.4388742
• Log P: 2.4389184
• 摩尔折射率: 64.835 cm^3
• 极化性: 23.119883 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 85 - 87°C
• 疏水性(logP): 2.922

产品相关信息

• 纯度: 95%